(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate

C15H13Cl2NO5S — CID 39845744

IUPAC(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
SMILESCOc1c(S(=O)(=O)Oc2ccc(NC(C)=O)cc2)ccc(Cl)c1Cl
InChIInChI=1S/C15H13Cl2NO5S/c1-9(19)18-10-3-5-11(6-4-10)23-24(20,21)13-8-7-12(16)14(17)15(13)22-2/h3-8H,1-2H3,(H,18,19)
InChIKeyGLIKXVWJMZETJE-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.73
Rot. Bonds5

About (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate

(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate (PubChem CID 39845744) has the molecular formula C15H13Cl2NO5S and a molecular weight of 390.24 g/mol. Its IUPAC name is (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
PubChem CID39845744
Molecular FormulaC15H13Cl2NO5S
Molecular Weight390.24 g/mol
Exact Mass388.99
IUPAC Name(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
SMILESCOc1c(S(=O)(=O)Oc2ccc(NC(C)=O)cc2)ccc(Cl)c1Cl
InChIInChI=1S/C15H13Cl2NO5S/c1-9(19)18-10-3-5-11(6-4-10)23-24(20,21)13-8-7-12(16)14(17)15(13)22-2/h3-8H,1-2H3,(H,18,19)
InChIKeyGLIKXVWJMZETJE-UHFFFAOYSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate (CID 39845744) is (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate is COc1c(S(=O)(=O)Oc2ccc(NC(C)=O)cc2)ccc(Cl)c1Cl.
What is the InChIKey of (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate?
The InChIKey is GLIKXVWJMZETJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO5S/c1-9(19)18-10-3-5-11(6-4-10)23-24(20,21)13-8-7-12(16)14(17)15(13)22-2/h3-8H,1-2H3,(H,18,19).
What are the key properties of (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate?
(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate has a molecular weight of 390.24 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 39845744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).